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Related Experiment Video

Updated: May 17, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)

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Published on: December 29, 2016

Modelling the structural evolution, electronic structures and optical properties of Sc₆Se_n^0/- (n = 1-12) clusters.

Liyuan Hou¹, Jucai Yang^1,2, Chenliang Hao¹

¹Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot, PR China.

Communications Chemistry

|May 15, 2026

Summary

The study reveals scandium-selenium clusters grow in two stages, with Sc6Se8 identified as a key stable building block. This magic cluster exhibits unique electronic and optical properties for the Sc-Se system.

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

Inorganic Chemistry
Materials Science
Computational Chemistry

Background:

The structural evolution of scandium-selenium clusters is not well understood.
Identifying stable building blocks and growth transitions is crucial for materials design.

Purpose of the Study:

To investigate the size-dependent structural evolution of neutral and anionic Sc6Sen clusters (n=1-12).
To identify stable building blocks and understand growth transitions in the scandium-selenium system.

Main Methods:

Global search techniques combined with B3LYP density functional theory calculations.
Single-point energy calculations using B3LYP-D3(BJ) and DLPNO-CCSD(T) methods.
Stability analysis using average binding energy and second-order energy difference.

Main Results:

A two-stage growth behavior was observed, with n=8 as a critical turning point.
Sc6Se8, a highly symmetric Chevrel-phase cluster, was identified as the most stable building block.
Clusters for n=9-12 showed structural reorganization into competing motifs.
Simulated spectra provided characteristic fingerprints for structural identification.

Conclusions:

Sc6Se8 is a distinguished magic super-atomic building block in the Sc-Se system.
This cluster exhibits pronounced aromaticity, strong visible-light absorption, and favorable excitonic features.
Understanding these growth transitions is key for designing novel Sc-Se materials.